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Information card for entry 2022551
Preview
Coordinates | 2022551.cif |
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Structure factors | 2022551.hkl |
Original paper (by DOI) | HTML |
Chemical name | 1,3-Diphenyl-1,2,4-benzotriazin-4(1H)-yl |
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Formula | C19 H14 N3 |
Calculated formula | C19 H14 N3 |
SMILES | N1([N]C(=Nc2ccccc12)c1ccccc1)c1ccccc1 |
Title of publication | A first-order phase transition in Blatter's radical at high pressure |
Authors of publication | Broadhurst, Edward T.; Wilson, Cameron J. G.; Zissimou, Georgia A.; Nudelman, Fabio; Constantinides, Christos P.; Koutentis, Panayiotis A.; Parsons, Simon |
Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 2 |
a | 10.3807 ± 0.0007 Å |
b | 6.743 ± 0.0005 Å |
c | 19.605 ± 0.003 Å |
α | 90° |
β | 99.757 ± 0.008° |
γ | 90° |
Cell volume | 1352.4 ± 0.2 Å3 |
Cell temperature | 295.3 K |
Ambient diffraction temperature | 295.3 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0725 |
Residual factor for significantly intense reflections | 0.0337 |
Weighted residual factors for significantly intense reflections | 0.077 |
Weighted residual factors for all reflections included in the refinement | 0.0921 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
272987 (current) | 2022-02-16 | cif/ hkl/ Adding structures of 2022549, 2022550, 2022551, 2022552, 2022553, 2022554, 2022555, 2022556, 2022557, 2022558, 2022559, 2022560, 2022561, 2022562, 2022563, 2022564, 2022565 via cif-deposit CGI script. |
2022551.cif 2022551.hkl |
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Users of the data should acknowledge the original authors of the
structural data.